366 citations · 1.6k across the 31 of their papers we have counts for
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Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Xiang Yuan, Loic Halbert, Johann Pototschnig +4
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from…
A hybrid quantum algorithm to detect conical intersections
Emiel Koridon, Joana Fraxanet, Alexandre Dauphin +3
Conical intersections are topologically protected crossings between the potential energy surfaces of a molecular Hamiltonian, known to play an important role in chemical processes…
Two-component calculations: Cubic scaling implementation and comparison of vertex corrected and partially self-consistent variants
Arno Förster, Erik van Lenthe, Edoardo Spadetto +1
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the approximation (GWA) for closed-shell molecules. Our algorithm is based on the sp…